1'-[2-(3-ethyl-4-oxophthalazin-1-yl)acetyl]spiro[3H-1,3-benzoxazine-2,3'-piperidine]-4-one

C24H24N4O4 — CID 110219409

IUPAC1'-[2-(3-ethyl-4-oxophthalazin-1-yl)acetyl]spiro[3H-1,3-benzoxazine-2,3'-piperidine]-4-one
SMILESCCn1nc(CC(=O)N2CCCC3(C2)NC(=O)c2ccccc2O3)c2ccccc2c1=O
InChIInChI=1S/C24H24N4O4/c1-2-28-23(31)17-9-4-3-8-16(17)19(26-28)14-21(29)27-13-7-12-24(15-27)25-22(30)18-10-5-6-11-20(18)32-24/h3-6,8-11H,2,7,12-15H2,1H3,(H,25,30)
InChIKeyZELUBNGMCNQPLR-UHFFFAOYSA-N
MW432.48 g/mol
LogP2.10
Rot. Bonds3

About 1'-[2-(3-ethyl-4-oxophthalazin-1-yl)acetyl]spiro[3H-1,3-benzoxazine-2,3'-piperidine]-4-one

1'-[2-(3-ethyl-4-oxophthalazin-1-yl)acetyl]spiro[3H-1,3-benzoxazine-2,3'-piperidine]-4-one (PubChem CID 110219409) has the molecular formula C24H24N4O4 and a molecular weight of 432.48 g/mol. Its IUPAC name is 1'-[2-(3-ethyl-4-oxophthalazin-1-yl)acetyl]spiro[3H-1,3-benzoxazine-2,3'-piperidine]-4-one.

Molecular Properties

Compound Name1'-[2-(3-ethyl-4-oxophthalazin-1-yl)acetyl]spiro[3H-1,3-benzoxazine-2,3'-piperidine]-4-one
PubChem CID110219409
Molecular FormulaC24H24N4O4
Molecular Weight432.48 g/mol
Exact Mass432.18
IUPAC Name1'-[2-(3-ethyl-4-oxophthalazin-1-yl)acetyl]spiro[3H-1,3-benzoxazine-2,3'-piperidine]-4-one
SMILESCCn1nc(CC(=O)N2CCCC3(C2)NC(=O)c2ccccc2O3)c2ccccc2c1=O
InChIInChI=1S/C24H24N4O4/c1-2-28-23(31)17-9-4-3-8-16(17)19(26-28)14-21(29)27-13-7-12-24(15-27)25-22(30)18-10-5-6-11-20(18)32-24/h3-6,8-11H,2,7,12-15H2,1H3,(H,25,30)
InChIKeyZELUBNGMCNQPLR-UHFFFAOYSA-N
XLogP2.10
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-1'-(1,3-dimethylpyrazole-4-carbonyl)spiro[3H-1,3-benzoxazine-2,3'-piperidine]-4-one
CID 95807966
1'-(1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carbonyl)spiro[3H-1,3-benzoxazine-2,3'-piperidine]-4-one
CID 110219417
1'-(4-methoxybenzoyl)spiro[3H-1,3-benzoxazine-2,3'-piperidine]-4-one
CID 134795655
(2R)-1'-benzylspiro[3H-1,3-benzoxazine-2,3'-piperidine]-4-one
CID 95799880
1'-(2-methylpropanoyl)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
CID 53016592
2-methyl-4-(2-oxo-2-spiro[2,3-dihydro-1H-naphthalene-4,3'-piperidine]-1'-ylethyl)phthalazin-1-one
CID 166231935
ethyl 2-(3-ethyl-4-oxophthalazin-1-yl)acetate
CID 872390
spiro[3H-1,3-benzoxazine-2,1'-cyclohexane]-4-one
CID 652743
(2R)-1'-(2-oxo-2-pyrrolidin-1-ylethyl)spiro[3H-1,3-benzoxazine-2,5'-azepane]-2',4-dione
CID 95793127
(2S)-1'-[2-(4-methylphenyl)acetyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one
CID 51585751
1'-ethylsulfonylspiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
CID 20954795
4-(azetidine-1-carbonyl)-2-ethylphthalazin-1-one
CID 26925219

Frequently Asked Questions

What is the IUPAC name of 1'-[2-(3-ethyl-4-oxophthalazin-1-yl)acetyl]spiro[3H-1,3-benzoxazine-2,3'-piperidine]-4-one?
The IUPAC name of 1'-[2-(3-ethyl-4-oxophthalazin-1-yl)acetyl]spiro[3H-1,3-benzoxazine-2,3'-piperidine]-4-one (CID 110219409) is 1'-[2-(3-ethyl-4-oxophthalazin-1-yl)acetyl]spiro[3H-1,3-benzoxazine-2,3'-piperidine]-4-one.
What is the SMILES notation for 1'-[2-(3-ethyl-4-oxophthalazin-1-yl)acetyl]spiro[3H-1,3-benzoxazine-2,3'-piperidine]-4-one?
The canonical SMILES for 1'-[2-(3-ethyl-4-oxophthalazin-1-yl)acetyl]spiro[3H-1,3-benzoxazine-2,3'-piperidine]-4-one is CCn1nc(CC(=O)N2CCCC3(C2)NC(=O)c2ccccc2O3)c2ccccc2c1=O.
What is the InChIKey of 1'-[2-(3-ethyl-4-oxophthalazin-1-yl)acetyl]spiro[3H-1,3-benzoxazine-2,3'-piperidine]-4-one?
The InChIKey is ZELUBNGMCNQPLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O4/c1-2-28-23(31)17-9-4-3-8-16(17)19(26-28)14-21(29)27-13-7-12-24(15-27)25-22(30)18-10-5-6-11-20(18)32-24/h3-6,8-11H,2,7,12-15H2,1H3,(H,25,30).
What are the key properties of 1'-[2-(3-ethyl-4-oxophthalazin-1-yl)acetyl]spiro[3H-1,3-benzoxazine-2,3'-piperidine]-4-one?
1'-[2-(3-ethyl-4-oxophthalazin-1-yl)acetyl]spiro[3H-1,3-benzoxazine-2,3'-piperidine]-4-one has a molecular weight of 432.48 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[2-(3-ethyl-4-oxophthalazin-1-yl)acetyl]spiro[3H-1,3-benzoxazine-2,3'-piperidine]-4-one is sourced from PubChem (CID 110219409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).